Showing NP-Card for Aeruginosin NOL5 (NP0012121)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:36:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:10:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0012121 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Aeruginosin NOL5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Aeruginosin NOL5 is found in Nodularia spumigena AV1. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on (2S,3aS,7aS)-N-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydro-1H-indole-2-carboximidic acid (PMID: 24040002) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0012121 (Aeruginosin NOL5)Mrv1652307012121583D 107110 0 0 0 0 999 V2000 3.6348 -6.4637 8.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 -6.1069 7.9767 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9510 -4.8307 7.2530 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9094 -4.4426 6.2260 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2887 -3.1791 5.5093 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3151 -2.7399 4.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3587 -3.4736 4.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -1.5001 3.8803 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 -0.9126 2.8710 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1239 0.2981 3.3260 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9594 0.0825 4.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 0.4074 5.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 0.1816 6.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 -0.3702 6.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2665 -0.6237 7.9531 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 -0.7000 5.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 -0.4656 4.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 -0.8449 1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 -1.8619 1.5004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4904 0.0701 0.6063 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.2826 0.3459 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5904 1.1622 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 0.0490 -0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 2.2837 -0.6267 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 2.2560 -1.1093 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5631 2.3908 -2.6383 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8015 1.3291 -3.0971 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3211 3.5181 -0.5921 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7315 3.7676 -0.9449 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6764 2.7483 -0.4332 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3912 1.4541 -0.9585 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0071 0.4121 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9756 0.6352 0.5247 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7666 -0.9104 -0.9996 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6393 2.1293 -0.5891 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9595 1.3986 -0.5487 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8137 1.6849 -1.7471 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9952 0.5280 -2.6633 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7606 -0.2728 -2.9556 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0859 0.0603 -4.0698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -0.7537 -5.1287 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7671 -0.1112 -6.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 0.8946 -6.6558 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0960 2.2158 -5.9331 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1954 3.1002 -6.5754 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5471 0.4468 -6.5201 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2156 1.3266 -5.7483 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 -0.8782 -5.8087 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3010 -0.9447 -4.8333 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 -0.3608 -1.7685 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4939 -0.0356 -0.4958 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1652 -7.4109 8.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3960 -5.6836 9.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1906 -6.7055 9.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 -6.9540 7.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6346 -5.9531 8.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 -4.0585 8.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9263 -4.9997 6.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 -4.3889 6.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 -5.3240 5.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 -3.3759 5.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 -2.3988 6.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -0.9010 4.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 -1.7479 2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 1.1014 3.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7899 0.6977 2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 0.8561 5.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7993 0.4493 7.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2417 -1.4952 8.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9498 -1.1329 5.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6647 -0.7492 3.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 1.8749 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8312 3.2036 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1409 1.3178 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5590 2.3633 -3.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 3.3256 -2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 0.7873 -3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6505 4.3582 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1898 3.4724 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9995 4.7693 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8152 3.9219 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7220 2.7581 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7312 3.0361 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8504 0.1606 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7834 1.2569 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 -1.1658 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5144 -1.6217 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 2.2272 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 3.1454 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 1.7046 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 2.0305 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3771 2.5947 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7846 -0.1330 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4529 0.8973 -3.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1332 -1.3091 -3.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 -1.7228 -5.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 1.1020 -7.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 2.6602 -5.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 2.1724 -4.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 3.9818 -6.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1066 0.3358 -7.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 1.1721 -5.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 -1.7302 -6.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1095 -1.3101 -5.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 0.2810 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -1.4099 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2938 -0.7325 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 3 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 21 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 39 50 1 0 0 0 0 50 51 1 0 0 0 0 17 11 1 0 0 0 0 51 20 1 0 0 0 0 51 36 1 0 0 0 0 48 41 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 2 55 1 0 0 0 0 2 56 1 0 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 5 61 1 0 0 0 0 5 62 1 0 0 0 0 8 63 1 0 0 0 0 9 64 1 6 0 0 0 10 65 1 0 0 0 0 10 66 1 0 0 0 0 12 67 1 0 0 0 0 13 68 1 0 0 0 0 15 69 1 0 0 0 0 16 70 1 0 0 0 0 17 71 1 0 0 0 0 21 72 1 1 0 0 0 24 73 1 0 0 0 0 25 74 1 6 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 27 77 1 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 29 80 1 0 0 0 0 29 81 1 0 0 0 0 30 82 1 0 0 0 0 30 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 34 86 1 0 0 0 0 34 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 36 90 1 1 0 0 0 37 91 1 0 0 0 0 37 92 1 0 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 39 95 1 6 0 0 0 41 96 1 1 0 0 0 43 97 1 6 0 0 0 44 98 1 0 0 0 0 44 99 1 0 0 0 0 45100 1 0 0 0 0 46101 1 6 0 0 0 47102 1 0 0 0 0 48103 1 6 0 0 0 49104 1 0 0 0 0 50105 1 0 0 0 0 50106 1 0 0 0 0 51107 1 1 0 0 0 M END 3D MOL for NP0012121 (Aeruginosin NOL5)RDKit 3D 107110 0 0 0 0 0 0 0 0999 V2000 3.6348 -6.4637 8.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 -6.1069 7.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 -4.8307 7.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 -4.4426 6.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 -3.1791 5.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3151 -2.7399 4.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3587 -3.4736 4.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -1.5001 3.8803 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 -0.9126 2.8710 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1239 0.2981 3.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9594 0.0825 4.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 0.4074 5.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 0.1816 6.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 -0.3702 6.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2665 -0.6237 7.9531 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 -0.7000 5.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 -0.4656 4.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 -0.8449 1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 -1.8619 1.5004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4904 0.0701 0.6063 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.2826 0.3459 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5904 1.1622 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 0.0490 -0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 2.2837 -0.6267 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 2.2560 -1.1093 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5631 2.3908 -2.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 1.3291 -3.0971 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3211 3.5181 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7315 3.7676 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6764 2.7483 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3912 1.4541 -0.9585 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0071 0.4121 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9756 0.6352 0.5247 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7666 -0.9104 -0.9996 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6393 2.1293 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 1.3986 -0.5487 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8137 1.6849 -1.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 0.5280 -2.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7606 -0.2728 -2.9556 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0859 0.0603 -4.0698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -0.7537 -5.1287 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7671 -0.1112 -6.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 0.8946 -6.6558 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0960 2.2158 -5.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1954 3.1002 -6.5754 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5471 0.4468 -6.5201 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2156 1.3266 -5.7483 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 -0.8782 -5.8087 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3010 -0.9447 -4.8333 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 -0.3608 -1.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 -0.0356 -0.4958 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1652 -7.4109 8.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3960 -5.6836 9.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1906 -6.7055 9.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 -6.9540 7.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6346 -5.9531 8.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 -4.0585 8.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9263 -4.9997 6.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 -4.3889 6.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 -5.3240 5.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 -3.3759 5.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 -2.3988 6.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -0.9010 4.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 -1.7479 2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 1.1014 3.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7899 0.6977 2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 0.8561 5.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7993 0.4493 7.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2417 -1.4952 8.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9498 -1.1329 5.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6647 -0.7492 3.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 1.8749 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8312 3.2036 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1409 1.3178 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5590 2.3633 -3.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 3.3256 -2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 0.7873 -3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6505 4.3582 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1898 3.4724 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9995 4.7693 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8152 3.9219 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7220 2.7581 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7312 3.0361 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8504 0.1606 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7834 1.2569 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 -1.1658 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5144 -1.6217 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 2.2272 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 3.1454 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 1.7046 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 2.0305 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3771 2.5947 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7846 -0.1330 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4529 0.8973 -3.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1332 -1.3091 -3.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 -1.7228 -5.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 1.1020 -7.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 2.6602 -5.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 2.1724 -4.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 3.9818 -6.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1066 0.3358 -7.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 1.1721 -5.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 -1.7302 -6.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1095 -1.3101 -5.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 0.2810 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -1.4099 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2938 -0.7325 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 9 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 3 32 33 1 0 32 34 1 0 21 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 43 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 39 50 1 0 50 51 1 0 17 11 1 0 51 20 1 0 51 36 1 0 48 41 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 8 63 1 0 9 64 1 6 10 65 1 0 10 66 1 0 12 67 1 0 13 68 1 0 15 69 1 0 16 70 1 0 17 71 1 0 21 72 1 1 24 73 1 0 25 74 1 6 26 75 1 0 26 76 1 0 27 77 1 0 28 78 1 0 28 79 1 0 29 80 1 0 29 81 1 0 30 82 1 0 30 83 1 0 33 84 1 0 33 85 1 0 34 86 1 0 34 87 1 0 35 88 1 0 35 89 1 0 36 90 1 1 37 91 1 0 37 92 1 0 38 93 1 0 38 94 1 0 39 95 1 6 41 96 1 1 43 97 1 6 44 98 1 0 44 99 1 0 45100 1 0 46101 1 6 47102 1 0 48103 1 6 49104 1 0 50105 1 0 50106 1 0 51107 1 1 M END 3D SDF for NP0012121 (Aeruginosin NOL5)Mrv1652307012121583D 107110 0 0 0 0 999 V2000 3.6348 -6.4637 8.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 -6.1069 7.9767 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9510 -4.8307 7.2530 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9094 -4.4426 6.2260 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2887 -3.1791 5.5093 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3151 -2.7399 4.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3587 -3.4736 4.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -1.5001 3.8803 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 -0.9126 2.8710 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1239 0.2981 3.3260 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9594 0.0825 4.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 0.4074 5.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 0.1816 6.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 -0.3702 6.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2665 -0.6237 7.9531 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 -0.7000 5.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 -0.4656 4.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 -0.8449 1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 -1.8619 1.5004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4904 0.0701 0.6063 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.2826 0.3459 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5904 1.1622 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 0.0490 -0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 2.2837 -0.6267 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 2.2560 -1.1093 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5631 2.3908 -2.6383 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8015 1.3291 -3.0971 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3211 3.5181 -0.5921 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7315 3.7676 -0.9449 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6764 2.7483 -0.4332 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3912 1.4541 -0.9585 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0071 0.4121 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9756 0.6352 0.5247 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7666 -0.9104 -0.9996 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6393 2.1293 -0.5891 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9595 1.3986 -0.5487 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8137 1.6849 -1.7471 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9952 0.5280 -2.6633 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7606 -0.2728 -2.9556 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0859 0.0603 -4.0698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -0.7537 -5.1287 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7671 -0.1112 -6.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 0.8946 -6.6558 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0960 2.2158 -5.9331 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1954 3.1002 -6.5754 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5471 0.4468 -6.5201 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2156 1.3266 -5.7483 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 -0.8782 -5.8087 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3010 -0.9447 -4.8333 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 -0.3608 -1.7685 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4939 -0.0356 -0.4958 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1652 -7.4109 8.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3960 -5.6836 9.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1906 -6.7055 9.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 -6.9540 7.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6346 -5.9531 8.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 -4.0585 8.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9263 -4.9997 6.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 -4.3889 6.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 -5.3240 5.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 -3.3759 5.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 -2.3988 6.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -0.9010 4.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 -1.7479 2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 1.1014 3.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7899 0.6977 2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 0.8561 5.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7993 0.4493 7.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2417 -1.4952 8.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9498 -1.1329 5.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6647 -0.7492 3.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 1.8749 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8312 3.2036 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1409 1.3178 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5590 2.3633 -3.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 3.3256 -2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 0.7873 -3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6505 4.3582 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1898 3.4724 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9995 4.7693 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8152 3.9219 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7220 2.7581 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7312 3.0361 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8504 0.1606 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7834 1.2569 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 -1.1658 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5144 -1.6217 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 2.2272 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 3.1454 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 1.7046 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 2.0305 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3771 2.5947 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7846 -0.1330 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4529 0.8973 -3.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1332 -1.3091 -3.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 -1.7228 -5.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 1.1020 -7.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 2.6602 -5.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 2.1724 -4.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 3.9818 -6.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1066 0.3358 -7.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 1.1721 -5.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 -1.7302 -6.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1095 -1.3101 -5.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 0.2810 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -1.4099 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2938 -0.7325 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 3 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 21 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 39 50 1 0 0 0 0 50 51 1 0 0 0 0 17 11 1 0 0 0 0 51 20 1 0 0 0 0 51 36 1 0 0 0 0 48 41 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 2 55 1 0 0 0 0 2 56 1 0 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 5 61 1 0 0 0 0 5 62 1 0 0 0 0 8 63 1 0 0 0 0 9 64 1 6 0 0 0 10 65 1 0 0 0 0 10 66 1 0 0 0 0 12 67 1 0 0 0 0 13 68 1 0 0 0 0 15 69 1 0 0 0 0 16 70 1 0 0 0 0 17 71 1 0 0 0 0 21 72 1 1 0 0 0 24 73 1 0 0 0 0 25 74 1 6 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 27 77 1 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 29 80 1 0 0 0 0 29 81 1 0 0 0 0 30 82 1 0 0 0 0 30 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 34 86 1 0 0 0 0 34 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 36 90 1 1 0 0 0 37 91 1 0 0 0 0 37 92 1 0 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 39 95 1 6 0 0 0 41 96 1 1 0 0 0 43 97 1 6 0 0 0 44 98 1 0 0 0 0 44 99 1 0 0 0 0 45100 1 0 0 0 0 46101 1 6 0 0 0 47102 1 0 0 0 0 48103 1 6 0 0 0 49104 1 0 0 0 0 50105 1 0 0 0 0 50106 1 0 0 0 0 51107 1 1 0 0 0 M END > <DATABASE_ID> NP0012121 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N1[C@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]3([H])O[H])C([H])([H])[C@]12[H] > <INCHI_IDENTIFIER> InChI=1S/C35H56N6O10/c1-2-3-4-7-29(45)40-25(15-20-8-11-23(44)12-9-20)33(49)41-26-17-24(50-34-31(47)30(46)28(19-43)51-34)13-10-21(26)16-27(41)32(48)39-22(18-42)6-5-14-38-35(36)37/h8-9,11-12,21-22,24-28,30-31,34,42-44,46-47H,2-7,10,13-19H2,1H3,(H,39,48)(H,40,45)(H4,36,37,38)/t21-,22-,24-,25-,26-,27-,28+,30-,31-,34+/m0/s1 > <INCHI_KEY> NCDCOQKFTYCKNK-STPCJELOSA-N > <FORMULA> C35H56N6O10 > <MOLECULAR_WEIGHT> 720.865 > <EXACT_MASS> 720.405792027 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 107 > <JCHEM_AVERAGE_POLARIZABILITY> 77.33725711082504 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3aS,6S,7aS)-N-[(2S)-5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl]-6-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-2-hexanamido-3-(4-hydroxyphenyl)propanoyl]-octahydro-1H-indole-2-carboxamide > <ALOGPS_LOGP> 0.09 > <JCHEM_LOGP> -1.2527755127971727 > <ALOGPS_LOGS> -3.58 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 12.158614383384787 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.495419361890143 > <JCHEM_PKA_STRONGEST_BASIC> 11.22071683870048 > <JCHEM_POLAR_SURFACE_AREA> 262.52 > <JCHEM_REFRACTIVITY> 184.81029999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.91e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3aS,6S,7aS)-N-[(2S)-5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl]-6-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-2-hexanamido-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboxamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0012121 (Aeruginosin NOL5)RDKit 3D 107110 0 0 0 0 0 0 0 0999 V2000 3.6348 -6.4637 8.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 -6.1069 7.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 -4.8307 7.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 -4.4426 6.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 -3.1791 5.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3151 -2.7399 4.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3587 -3.4736 4.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -1.5001 3.8803 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 -0.9126 2.8710 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1239 0.2981 3.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9594 0.0825 4.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 0.4074 5.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 0.1816 6.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 -0.3702 6.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2665 -0.6237 7.9531 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 -0.7000 5.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 -0.4656 4.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 -0.8449 1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 -1.8619 1.5004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4904 0.0701 0.6063 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 1.2826 0.3459 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5904 1.1622 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 0.0490 -0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 2.2837 -0.6267 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 2.2560 -1.1093 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5631 2.3908 -2.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 1.3291 -3.0971 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3211 3.5181 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7315 3.7676 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6764 2.7483 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3912 1.4541 -0.9585 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0071 0.4121 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9756 0.6352 0.5247 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7666 -0.9104 -0.9996 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6393 2.1293 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 1.3986 -0.5487 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8137 1.6849 -1.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 0.5280 -2.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7606 -0.2728 -2.9556 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0859 0.0603 -4.0698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -0.7537 -5.1287 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7671 -0.1112 -6.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 0.8946 -6.6558 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0960 2.2158 -5.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1954 3.1002 -6.5754 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5471 0.4468 -6.5201 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2156 1.3266 -5.7483 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 -0.8782 -5.8087 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3010 -0.9447 -4.8333 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 -0.3608 -1.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 -0.0356 -0.4958 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1652 -7.4109 8.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3960 -5.6836 9.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1906 -6.7055 9.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 -6.9540 7.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6346 -5.9531 8.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 -4.0585 8.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9263 -4.9997 6.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 -4.3889 6.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 -5.3240 5.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 -3.3759 5.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 -2.3988 6.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -0.9010 4.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 -1.7479 2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 1.1014 3.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7899 0.6977 2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 0.8561 5.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7993 0.4493 7.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2417 -1.4952 8.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9498 -1.1329 5.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6647 -0.7492 3.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 1.8749 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8312 3.2036 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1409 1.3178 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5590 2.3633 -3.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 3.3256 -2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 0.7873 -3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6505 4.3582 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1898 3.4724 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9995 4.7693 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8152 3.9219 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7220 2.7581 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7312 3.0361 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8504 0.1606 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7834 1.2569 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 -1.1658 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5144 -1.6217 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 2.2272 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 3.1454 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 1.7046 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 2.0305 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3771 2.5947 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7846 -0.1330 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4529 0.8973 -3.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1332 -1.3091 -3.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 -1.7228 -5.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 1.1020 -7.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 2.6602 -5.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 2.1724 -4.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 3.9818 -6.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1066 0.3358 -7.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 1.1721 -5.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 -1.7302 -6.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1095 -1.3101 -5.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 0.2810 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -1.4099 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2938 -0.7325 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 9 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 3 32 33 1 0 32 34 1 0 21 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 43 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 39 50 1 0 50 51 1 0 17 11 1 0 51 20 1 0 51 36 1 0 48 41 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 8 63 1 0 9 64 1 6 10 65 1 0 10 66 1 0 12 67 1 0 13 68 1 0 15 69 1 0 16 70 1 0 17 71 1 0 21 72 1 1 24 73 1 0 25 74 1 6 26 75 1 0 26 76 1 0 27 77 1 0 28 78 1 0 28 79 1 0 29 80 1 0 29 81 1 0 30 82 1 0 30 83 1 0 33 84 1 0 33 85 1 0 34 86 1 0 34 87 1 0 35 88 1 0 35 89 1 0 36 90 1 1 37 91 1 0 37 92 1 0 38 93 1 0 38 94 1 0 39 95 1 6 41 96 1 1 43 97 1 6 44 98 1 0 44 99 1 0 45100 1 0 46101 1 6 47102 1 0 48103 1 6 49104 1 0 50105 1 0 50106 1 0 51107 1 1 M END PDB for NP0012121 (Aeruginosin NOL5)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 3.635 -6.464 8.995 0.00 0.00 C+0 HETATM 2 C UNK 0 2.566 -6.107 7.977 0.00 0.00 C+0 HETATM 3 C UNK 0 2.951 -4.831 7.253 0.00 0.00 C+0 HETATM 4 C UNK 0 1.909 -4.443 6.226 0.00 0.00 C+0 HETATM 5 C UNK 0 2.289 -3.179 5.509 0.00 0.00 C+0 HETATM 6 C UNK 0 1.315 -2.740 4.500 0.00 0.00 C+0 HETATM 7 O UNK 0 0.359 -3.474 4.190 0.00 0.00 O+0 HETATM 8 N UNK 0 1.445 -1.500 3.880 0.00 0.00 N+0 HETATM 9 C UNK 0 0.567 -0.913 2.871 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.124 0.298 3.326 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.959 0.083 4.538 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.461 0.407 5.767 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.215 0.182 6.927 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.465 -0.370 6.847 0.00 0.00 C+0 HETATM 15 O UNK 0 -3.267 -0.624 7.953 0.00 0.00 O+0 HETATM 16 C UNK 0 -2.973 -0.700 5.606 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.205 -0.466 4.462 0.00 0.00 C+0 HETATM 18 C UNK 0 1.385 -0.845 1.663 0.00 0.00 C+0 HETATM 19 O UNK 0 2.236 -1.862 1.500 0.00 0.00 O+0 HETATM 20 N UNK 0 1.490 0.070 0.606 0.00 0.00 N+0 HETATM 21 C UNK 0 0.785 1.283 0.346 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.590 1.162 -0.151 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.164 0.049 -0.165 0.00 0.00 O+0 HETATM 24 N UNK 0 -1.319 2.284 -0.627 0.00 0.00 N+0 HETATM 25 C UNK 0 -2.687 2.256 -1.109 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.563 2.391 -2.638 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.802 1.329 -3.097 0.00 0.00 O+0 HETATM 28 C UNK 0 -3.321 3.518 -0.592 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.731 3.768 -0.945 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.676 2.748 -0.433 0.00 0.00 C+0 HETATM 31 N UNK 0 -5.391 1.454 -0.959 0.00 0.00 N+0 HETATM 32 C UNK 0 -6.007 0.412 -0.511 0.00 0.00 C+0 HETATM 33 N UNK 0 -6.976 0.635 0.525 0.00 0.00 N+0 HETATM 34 N UNK 0 -5.767 -0.910 -1.000 0.00 0.00 N+0 HETATM 35 C UNK 0 1.639 2.129 -0.589 0.00 0.00 C+0 HETATM 36 C UNK 0 2.959 1.399 -0.549 0.00 0.00 C+0 HETATM 37 C UNK 0 3.814 1.685 -1.747 0.00 0.00 C+0 HETATM 38 C UNK 0 3.995 0.528 -2.663 0.00 0.00 C+0 HETATM 39 C UNK 0 2.761 -0.273 -2.956 0.00 0.00 C+0 HETATM 40 O UNK 0 2.086 0.060 -4.070 0.00 0.00 O+0 HETATM 41 C UNK 0 2.028 -0.754 -5.129 0.00 0.00 C+0 HETATM 42 O UNK 0 2.767 -0.111 -6.166 0.00 0.00 O+0 HETATM 43 C UNK 0 1.964 0.895 -6.656 0.00 0.00 C+0 HETATM 44 C UNK 0 2.096 2.216 -5.933 0.00 0.00 C+0 HETATM 45 O UNK 0 1.195 3.100 -6.575 0.00 0.00 O+0 HETATM 46 C UNK 0 0.547 0.447 -6.520 0.00 0.00 C+0 HETATM 47 O UNK 0 -0.216 1.327 -5.748 0.00 0.00 O+0 HETATM 48 C UNK 0 0.693 -0.878 -5.809 0.00 0.00 C+0 HETATM 49 O UNK 0 -0.301 -0.945 -4.833 0.00 0.00 O+0 HETATM 50 C UNK 0 1.825 -0.361 -1.769 0.00 0.00 C+0 HETATM 51 C UNK 0 2.494 -0.036 -0.496 0.00 0.00 C+0 HETATM 52 H UNK 0 4.165 -7.411 8.685 0.00 0.00 H+0 HETATM 53 H UNK 0 4.396 -5.684 9.098 0.00 0.00 H+0 HETATM 54 H UNK 0 3.191 -6.705 9.986 0.00 0.00 H+0 HETATM 55 H UNK 0 2.451 -6.954 7.282 0.00 0.00 H+0 HETATM 56 H UNK 0 1.635 -5.953 8.544 0.00 0.00 H+0 HETATM 57 H UNK 0 3.082 -4.059 8.042 0.00 0.00 H+0 HETATM 58 H UNK 0 3.926 -5.000 6.750 0.00 0.00 H+0 HETATM 59 H UNK 0 0.927 -4.389 6.738 0.00 0.00 H+0 HETATM 60 H UNK 0 1.828 -5.324 5.536 0.00 0.00 H+0 HETATM 61 H UNK 0 3.303 -3.376 5.074 0.00 0.00 H+0 HETATM 62 H UNK 0 2.487 -2.399 6.282 0.00 0.00 H+0 HETATM 63 H UNK 0 2.246 -0.901 4.143 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.184 -1.748 2.686 0.00 0.00 H+0 HETATM 65 H UNK 0 0.633 1.101 3.517 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.790 0.698 2.544 0.00 0.00 H+0 HETATM 67 H UNK 0 0.520 0.856 5.941 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.799 0.449 7.874 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.242 -1.495 8.449 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.950 -1.133 5.511 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.665 -0.749 3.503 0.00 0.00 H+0 HETATM 72 H UNK 0 0.793 1.875 1.311 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.831 3.204 -0.632 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.141 1.318 -0.830 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.559 2.363 -3.123 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.027 3.326 -2.817 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.268 0.787 -3.753 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.651 4.358 -0.907 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.190 3.472 0.529 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.000 4.769 -0.516 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.815 3.922 -2.050 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.722 2.758 0.689 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.731 3.036 -0.728 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.850 0.161 1.433 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.783 1.257 0.365 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.914 -1.166 -1.517 0.00 0.00 H+0 HETATM 87 H UNK 0 -6.514 -1.622 -0.803 0.00 0.00 H+0 HETATM 88 H UNK 0 1.241 2.227 -1.595 0.00 0.00 H+0 HETATM 89 H UNK 0 1.830 3.145 -0.180 0.00 0.00 H+0 HETATM 90 H UNK 0 3.466 1.705 0.383 0.00 0.00 H+0 HETATM 91 H UNK 0 4.804 2.030 -1.378 0.00 0.00 H+0 HETATM 92 H UNK 0 3.377 2.595 -2.244 0.00 0.00 H+0 HETATM 93 H UNK 0 4.785 -0.133 -2.205 0.00 0.00 H+0 HETATM 94 H UNK 0 4.453 0.897 -3.600 0.00 0.00 H+0 HETATM 95 H UNK 0 3.133 -1.309 -3.115 0.00 0.00 H+0 HETATM 96 H UNK 0 2.556 -1.723 -5.038 0.00 0.00 H+0 HETATM 97 H UNK 0 2.281 1.102 -7.714 0.00 0.00 H+0 HETATM 98 H UNK 0 3.096 2.660 -5.982 0.00 0.00 H+0 HETATM 99 H UNK 0 1.753 2.172 -4.885 0.00 0.00 H+0 HETATM 100 H UNK 0 1.590 3.982 -6.713 0.00 0.00 H+0 HETATM 101 H UNK 0 0.107 0.336 -7.532 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.189 1.172 -5.864 0.00 0.00 H+0 HETATM 103 H UNK 0 0.645 -1.730 -6.512 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.109 -1.310 -5.267 0.00 0.00 H+0 HETATM 105 H UNK 0 0.941 0.281 -1.914 0.00 0.00 H+0 HETATM 106 H UNK 0 1.401 -1.410 -1.680 0.00 0.00 H+0 HETATM 107 H UNK 0 3.294 -0.733 -0.205 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 1 3 55 56 CONECT 3 2 4 57 58 CONECT 4 3 5 59 60 CONECT 5 4 6 61 62 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 63 CONECT 9 8 10 18 64 CONECT 10 9 11 65 66 CONECT 11 10 12 17 CONECT 12 11 13 67 CONECT 13 12 14 68 CONECT 14 13 15 16 CONECT 15 14 69 CONECT 16 14 17 70 CONECT 17 16 11 71 CONECT 18 9 19 20 CONECT 19 18 CONECT 20 18 21 51 CONECT 21 20 22 35 72 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 73 CONECT 25 24 26 28 74 CONECT 26 25 27 75 76 CONECT 27 26 77 CONECT 28 25 29 78 79 CONECT 29 28 30 80 81 CONECT 30 29 31 82 83 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 84 85 CONECT 34 32 86 87 CONECT 35 21 36 88 89 CONECT 36 35 37 51 90 CONECT 37 36 38 91 92 CONECT 38 37 39 93 94 CONECT 39 38 40 50 95 CONECT 40 39 41 CONECT 41 40 42 48 96 CONECT 42 41 43 CONECT 43 42 44 46 97 CONECT 44 43 45 98 99 CONECT 45 44 100 CONECT 46 43 47 48 101 CONECT 47 46 102 CONECT 48 46 49 41 103 CONECT 49 48 104 CONECT 50 39 51 105 106 CONECT 51 50 20 36 107 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 2 CONECT 56 2 CONECT 57 3 CONECT 58 3 CONECT 59 4 CONECT 60 4 CONECT 61 5 CONECT 62 5 CONECT 63 8 CONECT 64 9 CONECT 65 10 CONECT 66 10 CONECT 67 12 CONECT 68 13 CONECT 69 15 CONECT 70 16 CONECT 71 17 CONECT 72 21 CONECT 73 24 CONECT 74 25 CONECT 75 26 CONECT 76 26 CONECT 77 27 CONECT 78 28 CONECT 79 28 CONECT 80 29 CONECT 81 29 CONECT 82 30 CONECT 83 30 CONECT 84 33 CONECT 85 33 CONECT 86 34 CONECT 87 34 CONECT 88 35 CONECT 89 35 CONECT 90 36 CONECT 91 37 CONECT 92 37 CONECT 93 38 CONECT 94 38 CONECT 95 39 CONECT 96 41 CONECT 97 43 CONECT 98 44 CONECT 99 44 CONECT 100 45 CONECT 101 46 CONECT 102 47 CONECT 103 48 CONECT 104 49 CONECT 105 50 CONECT 106 50 CONECT 107 51 MASTER 0 0 0 0 0 0 0 0 107 0 220 0 END SMILES for NP0012121 (Aeruginosin NOL5)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N1[C@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]3([H])O[H])C([H])([H])[C@]12[H] INCHI for NP0012121 (Aeruginosin NOL5)InChI=1S/C35H56N6O10/c1-2-3-4-7-29(45)40-25(15-20-8-11-23(44)12-9-20)33(49)41-26-17-24(50-34-31(47)30(46)28(19-43)51-34)13-10-21(26)16-27(41)32(48)39-22(18-42)6-5-14-38-35(36)37/h8-9,11-12,21-22,24-28,30-31,34,42-44,46-47H,2-7,10,13-19H2,1H3,(H,39,48)(H,40,45)(H4,36,37,38)/t21-,22-,24-,25-,26-,27-,28+,30-,31-,34+/m0/s1 3D Structure for NP0012121 (Aeruginosin NOL5) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C35H56N6O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 720.8650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 720.40579 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3aS,6S,7aS)-N-[(2S)-5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl]-6-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-2-hexanamido-3-(4-hydroxyphenyl)propanoyl]-octahydro-1H-indole-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3aS,6S,7aS)-N-[(2S)-5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl]-6-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-2-hexanamido-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1[C@H]2CC(CC[C@H]2C[C@H]1C(=O)NC(CO)CCCN=C(N)N)OC1OC(CO)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H56N6O10/c1-2-3-4-7-29(45)40-25(15-20-8-11-23(44)12-9-20)33(49)41-26-17-24(50-34-31(47)30(46)28(19-43)51-34)13-10-21(26)16-27(41)32(48)39-22(18-42)6-5-14-38-35(36)37/h8-9,11-12,21-22,24-28,30-31,34,42-44,46-47H,2-7,10,13-19H2,1H3,(H,39,48)(H,40,45)(H4,36,37,38)/t21-,22?,24?,25-,26-,27-,28?,30?,31?,34?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NCDCOQKFTYCKNK-STPCJELOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA027417 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 146683744 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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